{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This is a case-study for the API and not yet a ready demo."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "from collections import defaultdict\n",
    "from chempy import Species, Equilibrium, Henry\n",
    "from chempy.equilibria import EqSystem\n",
    "from chempy.units import default_units as u"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "species_keys = 'CO2(g) CO2(aq) H2O H2CO3 H+ HCO3- CO3-2 Ca+2 CaCO3(s)'.split()\n",
    "eq_str = \"\"\"\n",
    "CO2(aq) = CO2(g); chempy.henry.HenryWithUnits(3.3e-4 * molar / Pa, 2400 * K)\n",
    "CO2(aq) + H2O = H2CO3; 1.7e-3/55.4\n",
    "H2CO3 = H+ + HCO3-; 10**-3.6\n",
    "HCO3- = H+ + CO3-2; 10**-10.329\n",
    "CaCO3(s) = Ca+2 + CO3-2; 3.3e-9\n",
    "\"\"\"  # eventually: 55.4 <- [H2O]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "species = [Species.from_formula(s) for s in species_keys]\n",
    "reactions = [Equilibrium.from_string(s, species_keys) for s in eq_str.split('\\n')[1:-1]]\n",
    "print('\\n'.join(map(str , reactions)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "#init_conc = defaultdict(lambda: 0*u.molar, {'H2O': 55.5*u.molar, 'CO2(g)': 1*u.atm})\n",
    "#eqsys = EqSystem(reactions, species)\n",
    "#eqsys\n",
    "\n",
    "# Before this works, mass conservation equations must be adjusted to deal with an \"infinite\" amount of gas:\n",
    "#eqsys.root(init_conc, state=298.15*u.K)"
   ]
  }
 ],
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   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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